5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide

C21H18ClF2N3O3S2 — CID 145406505

IUPAC5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(OCC2CNCC=C2c2ccc(F)cc2)cc1F
InChIInChI=1S/C21H18ClF2N3O3S2/c22-17-7-20(32(28,29)27-21-11-31-12-26-21)18(24)8-19(17)30-10-14-9-25-6-5-16(14)13-1-3-15(23)4-2-13/h1-5,7-8,11-12,14,25,27H,6,9-10H2
InChIKeyYYPSXDVQGCDUND-UHFFFAOYSA-N
MW497.98 g/mol
LogP4.56
Rot. Bonds7

About 5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide

5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 145406505) has the molecular formula C21H18ClF2N3O3S2 and a molecular weight of 497.98 g/mol. Its IUPAC name is 5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
PubChem CID145406505
Molecular FormulaC21H18ClF2N3O3S2
Molecular Weight497.98 g/mol
Exact Mass497.04
IUPAC Name5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
SMILESO=S(=O)(Nc1cscn1)c1cc(Cl)c(OCC2CNCC=C2c2ccc(F)cc2)cc1F
InChIInChI=1S/C21H18ClF2N3O3S2/c22-17-7-20(32(28,29)27-21-11-31-12-26-21)18(24)8-19(17)30-10-14-9-25-6-5-16(14)13-1-3-15(23)4-2-13/h1-5,7-8,11-12,14,25,27H,6,9-10H2
InChIKeyYYPSXDVQGCDUND-UHFFFAOYSA-N
XLogP4.56
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-[[2-(3,5-difluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406386
4-[[6-amino-2-(4-fluorophenyl)-6-methylcyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406682
5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methylamino]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406591
4-[[6-amino-2-(3-chlorophenyl)cyclohex-2-en-1-yl]methoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406769
2,5-difluoro-4-[[(1R,6R)-2-(4-fluorophenyl)-6-(methylamino)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406295
5-chloro-4-[[5-(2-chloro-3-fluorophenyl)-1,2,3,6-tetrahydropyridin-6-yl]methoxy]-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406749
4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406758
5-chloro-2-fluoro-4-[3-(2-fluorophenyl)propoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 175233055
acetamide;5-chloro-2-fluoro-4-[[2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfinamide
CID 145406721
3-chloro-4-[[(6R)-6-(dimethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 145406385
4-(4-chlorophenoxy)-2,5-difluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide
CID 141418403
5-chloro-4-[[(1R)-6-(ethylamino)-2-(4-fluorophenyl)cyclohex-2-en-1-yl]methoxy]-2-fluoro-N-(1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 145406580

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide (CID 145406505) is 5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is O=S(=O)(Nc1cscn1)c1cc(Cl)c(OCC2CNCC=C2c2ccc(F)cc2)cc1F.
What is the InChIKey of 5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
The InChIKey is YYPSXDVQGCDUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N3O3S2/c22-17-7-20(32(28,29)27-21-11-31-12-26-21)18(24)8-19(17)30-10-14-9-25-6-5-16(14)13-1-3-15(23)4-2-13/h1-5,7-8,11-12,14,25,27H,6,9-10H2.
What are the key properties of 5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide?
5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 497.98 g/mol, XLogP of 4.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-4-[[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-3-yl]methoxy]-N-(1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 145406505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).